Details of the Drug

General Information of Drug (ID: DMA4BRV)

Drug Name
Elinogrel
Synonyms
Elinogrel; 936500-94-6; UNII-915Y8E749J; 915Y8E749J; 5-CHLORO-N-[[[4-[6-FLUORO-1,4-DIHYDRO-7-(METHYLAMINO)-2,4-DIOXO-3(2H)-QUINAZOLINYL]PHENYL]AMINO]CARBONYL]-2-THIOPHENESULFONAMIDE; PRT-060128; Elinogrel [USAN:INN]; PRT 060128; Elinogrel (USAN/INN); SCHEMBL160663; CHEMBL2103828; MolPort-035-941-202; ZINC43153259; BDBM50397204; AKOS025142086; NCGC00387478-01; AN-26210; FT-0724857; D09607; 500C946; 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
Indication
Disease Entry ICD 11 Status REF
Myocardial infarction BA41-BA43 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 523.9
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H15ClFN5O5S2
IUPAC Name
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
Canonical SMILES
CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)F
InChI
InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
InChIKey
LGSDFTPAICUONK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16066663
ChEBI ID
CHEMBL2103828
CAS Number
936500-94-6
UNII
915Y8E749J
DrugBank ID
DB06350
TTD ID
D09VBE
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 12 (P2RY12) TTZ1DT0 P2Y12_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00984113) Pharmacokinetics of Elinogrel in Healthy Volunteers and Patients With Mild, Moderate, and Severe Renal Impairment. U.S. National Institutes of Health.
2 Elinogrel, a reversible P2Y12 receptor antagonist for the treatment of acute coronary syndrome and prevention of secondary thrombotic events. Curr Opin Investig Drugs. 2010 Mar;11(3):340-8.